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CAS 77868-40-7 N-DesMethyl IoMeprol molecular structure lightbox
CAS RN: 77868-40-7

N-DesMethyl IoMeprol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260630 50mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS77868-40-7
  • Purity/Analytical Methods: >99.0%
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77868-40-7 / 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

Standard CAS: 77868-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77868-40-7
Multi CAS
No
Molecular Formula
C16H20I3N3O8
Molecular Weight
763.060000
Exact Mass
762.838500
InChI
InChI=1S/C16H20I3N3O8/c17-11-9(15(29)20-1-6(26)3-23)12(18)14(22-8(28)5-25)13(19)10(11)16(30)21-2-7(27)4-24/h6-7,23-27H,1-5H2,(H,20,29)(H,21,30)(H,22,28)
InChIKey
ZPJJDGLVOWPGAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
8
Molar refractivity
131.16
TPSA
188.45

LogP / Solubility

WLOGP
-1.4
MLOGP
-1.17
XLogP3
-2.9
Consensus LogP
-1.82
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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